N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide

• ChemBase编号: 394265
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: [C@H]1([C@@H](NC(=O)CCc2ccc(F)cc2)CN(C1)CCO)C1CC1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c19-15-6-1-13(2-7-15)3-8-18(23)20-17-12-21(9-10-22)11-16(17)14-4-5-14/h1-2,6-7,14,16-17,22H,3-5,8-12H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: ASPTYSJNYZSFIM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-3-(4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.932138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.325835
• LogD (pH = 7.4): 0.40193912
• Log P: 1.6389279
• 摩尔折射率: 87.5437 cm^3
• 极化性: 33.988487 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7